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38 #ifndef XYZ_FILE_PARSER_HEADER
39 #define XYZ_FILE_PARSER_HEADER
47 bool expectPlainCharges);
Definition of the main floating-point datatype used; the ergo_real type.
Functionality for parsing a file in xyz file format, storing the result as a molecule object.
int readMoleculeFileInXyzFormat(Molecule &result, const char *fileName, int netCharge, bool expectPlainCharges)
Definition: xyz_file_parser.cc:53
Memory allocation/deallocation routines.
#define UNIT_one_Angstrom
Definition: units.h:43
#define LOG_CAT_ERROR
Definition: output.h:47
Provides a way to map atom labels to their charges. The main procedure provided by this file is get_c...
double ergo_real
Definition: realtype.h:69
int getNoOfAtoms() const
Definition: molecule.h:114
int get_charge_int_from_atom_label(const char *atomLabel)
Definition: atom_labels.cc:111
void setNetCharge(ergo_real netCharge_)
Definition: molecule.h:109
static long int get_file_size(const char *fileName)
Definition: FileWritable.cc:402
Basic OS access utilities.
#define LOG_CAT_INFO
Definition: output.h:49
#define LOG_AREA_MAIN
Definition: output.h:57
Constants for conversion between units for some common units like Angstrom, electron-volt (eV),...
Class representing a molecule as a set of atoms with assiciated coordinates and charges of the atomic...
Representation of a molecule as a set of nuclei and total charge.
Definition: molecule.h:87
void addAtom(ergo_real c, ergo_real x, ergo_real y, ergo_real z)
Definition: molecule.h:97
void do_output(int logCategory, int logArea, const char *format,...)
Definition: output.cc:53
int readMoleculeFileInXyzFormat(Molecule &result, const char *fileName, int netCharge, bool expectPlainCharges)
Definition: xyz_file_parser.cc:53
Functionality for writing output messages to a text file.